On Wed, May 4, 2016 at 3:27 PM, George Tzotzos <gtzotzos.me.com> wrote:
> Apologies if this has been answered earlier in the list. I searched to no
> avail.
>
> The output of pairwise per-residue decomposition shows the interaction
> energy of a particular residue with itself, e.g.
>
> Resid 1
> Resid 2
> Internal
> van der Waals
> Electrostatic
> Polar Solvation
> Non-Polar Solv.
> TOTAL
> ARG 220
> ASP 78
> 0.00
> 0.11
> -34.32
> 29.88
> -0.46
> -4.79
> ARG 220
> GLU 74
> 0.00
> -1.05
> -23.03
> 21.20
> -0.61
> -3.49
> ARG 220
> ARG 220
> 0.00
> 0.00
> 0.00
> 2.79
> 0.52
> 3.31
>
> I’d appreciate if someone shed some insight as to the significance of this.
>
It's the sum of all interactions between two atoms within that residue.
Keep in mind that this is GB, so there is no self-energy term like you get
in Ewald-based methods.
HTH,
Jason
--
Jason M. Swails
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed May 04 2016 - 18:30:05 PDT
